methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate

C14H27N3O5 — CID 54307119

IUPACmethyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H27N3O5/c1-14(2,3)22-13(20)17-10(7-5-6-8-15)12(19)16-9-11(18)21-4/h10H,5-9,15H2,1-4H3,(H,16,19)(H,17,20)/t10-/m0/s1
InChIKeySIHLLORMZCQICX-JTQLQIEISA-N
MW317.39 g/mol
LogP0.30
Rot. Bonds8

About methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate

methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate (PubChem CID 54307119) has the molecular formula C14H27N3O5 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
PubChem CID54307119
Molecular FormulaC14H27N3O5
Molecular Weight317.39 g/mol
Exact Mass317.20
IUPAC Namemethyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H27N3O5/c1-14(2,3)22-13(20)17-10(7-5-6-8-15)12(19)16-9-11(18)21-4/h10H,5-9,15H2,1-4H3,(H,16,19)(H,17,20)/t10-/m0/s1
InChIKeySIHLLORMZCQICX-JTQLQIEISA-N
XLogP0.30
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
butyl 2-[[6-amino-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoyl]amino]acetate
CID 167423911
2-[[(2S)-6-amino-1-[(2-methoxy-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-2-oxoacetic acid
CID 46863110
methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoate
CID 101379021
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
2-[[2-[[(2R)-6-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid
CID 162358423
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate
CID 85093744
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid
CID 88772976
tert-butyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 59033722
tert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate
CID 123484392

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate (CID 54307119) is methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate?
The InChIKey is SIHLLORMZCQICX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H27N3O5/c1-14(2,3)22-13(20)17-10(7-5-6-8-15)12(19)16-9-11(18)21-4/h10H,5-9,15H2,1-4H3,(H,16,19)(H,17,20)/t10-/m0/s1.
What are the key properties of methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate?
methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate has a molecular weight of 317.39 g/mol, XLogP of 0.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate is sourced from PubChem (CID 54307119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).